✦ LIBER ✦

Ab initio calculations of the magnetic shielding tensors of the 1H and 13C nuclei of the formate ion

✍ Scribed by C. Giessner-Prettre; A. Pullman

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 363 KB
Volume: 77
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)85181-0

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio calculations of the antisymmet

Ab initio calculations of the antisymmetric components of the nuclear magnetic shielding tensor

✍ M. Iwai; A. Saika 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 223 KB

Ab initio calculation of magnetic proper

Ab initio calculation of magnetic properties of CO, the equilibrium geometry and the 13C, 17O and 27Al NMR shielding tensors of the system

✍ Th. Weller; W. Meiler; H.-J. Köhler; H. Lischka; R. Höller 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 349 KB

The susceptibility and chemical shielding of CO were determined with regard to the experimental and optimized bond length using coupled Hxtree-Fock calculations with loge gaussian basis sets. The complex Ale/CO was invest&xtcd with respect to the eq:ilibrium geometry and the 13C, "0 and 27Al NMR che

Ab Initio Calculation of the Nuclear Mag

Ab Initio Calculation of the Nuclear Magnetic Shielding Constants and Shielding Polarizabilities of the Noble Gases

✍ D.M. Bishop; S.M. Cybulski 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 190 KB

Anisotropy of the 1H and 13C shielding t

Anisotropy of the 1H and 13C shielding tensors in chloroform

✍ Juha Vaara; Kari Oikarine; Jukka Jokisaari; Juhani Lounila 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 639 KB

The anisotropies, Atr, of the ]H and 13C nuclear shielding tensors of chloroform were determined experimentally and theoretically. The liquid crystal NMR ENEMIX method gives Ao" c = --51.8 to --51.4 ppm in excellent agreement with ab initio GIAO SCF/MCSCF calculations resulting in -51 ppm, preferrin

The Origin of the Difference Between the

The Origin of the Difference Between the 13C and 17O Shift Behaviour of Carbonyl Compounds RCOX: Ab initio Calculation of the Shielding Tensors

✍ Hans Dahn; Pierre-Alain Carrupt 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 378 KB

In carbonyl compounds RCOX (X = H, Me, SR, Cl, F, OMe, OH, O-; R = H, Me), the 17O shift SiR 3 , N H 2 , values of the carbonyl group depend on the electron donor-acceptor properties of X, whereas the 13C shift values are determined by other factors too. By IGLO ab initio calculations, the di †eren

Iglo calculations of the antisymmetric c

Iglo calculations of the antisymmetric components of nuclear magnetic shielding tensors

✍ Julio C. Facelli; Anita M. Orendt; David M. Grant; Josef Michl 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 232 KB

Calculations of the antisymmetric components of 13C shielding tensors have been performed in several compounds using the IGLO (individual gauge for localized orbitals) method. The results indicate chemical situations in which the detection of the antisymmetric components should be easier than in the